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0342729021
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(b) The cross-validation was performed according to the SIMCA 7.0 defaults. In short, parts of the data were kept out of the model development and subsequently predicted by the model and then compared with the actual values. This procedure is repeated until every observation has been kept out once. A component is considered significant if Q2(1.0 - PRESS (prediction error sum of squares))/SS (residual sum of squares of previous dimension) is greater than a significant limit (0.097).
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0342729020
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note
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1A = 8.718 + 0.000225VampSA + 0.005979VampMP - 0.22291VampIP - 0.33964LUMO + 0.22291HOMO - 0.09746Tdipol + 0.001249Vol + 0.045927logP + 0.001181Tlipol + 0.002782MR - 0.00475AreaS1 - 0.00691VolS1 - 0.00234EVolS1 - 0.03079BdipolS1 - 0.1117logPS1 - 0.04736BLipolS1 - 0.02018MRS1 - 0.17818HdonS1 + 0.11657HaccS1 + 0.005035AreaS2 + 0.008016VolS2 + 0.007185EVolS2 + 0.38861BDIPOLS2 + 0.32498logPS2 + 0.099656BLipolS2 + 0.023759MRS2 + 0.002031AreaS3 + 0.003062VolS3 + 0.00254EVoS3 + 0.30028BDipolS3 + 0.072402logPS3 + 0.034971BLipolS3 + 0.00923MRS3
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